CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	¹A^'

Energy calculated at HF/SDD

	hartrees
Energy at 0K	-287.039473
Energy at 298.15K	-287.053067
Nuclear repulsion energy	262.332752

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at HF/SDD

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3885	3498	0.23
2	A	3320	2989	105.16
3	A	3291	2963	82.16
4	A	3277	2951	39.11
5	A	3210	2890	1.66
6	A	3121	2810	199.50
7	A	1662	1496	16.63
8	A	1650	1485	2.44
9	A	1634	1471	17.76
10	A	1574	1417	6.95
11	A	1554	1400	10.83
12	A	1495	1346	29.65
13	A	1422	1281	14.38
14	A	1329	1197	1.89
15	A	1275	1148	15.95
16	A	1176	1059	1.83
17	A	1058	953	19.76
18	A	907	817	5.35
19	A	825	743	20.58
20	A	463	417	5.68
21	A	441	397	0.89
22	A	218	196	3.77
23	A	211	190	1.16
24	A	97	88	0.67
25	A	3318	2988	0.58
26	A	3290	2963	28.61
27	A	3262	2937	0.07
28	A	3208	2889	100.80
29	A	3109	2800	4.45
30	A	1657	1492	0.18
31	A	1641	1478	8.50
32	A	1633	1471	0.06
33	A	1567	1411	14.75
34	A	1525	1373	26.77
35	A	1421	1280	0.91
36	A	1324	1192	4.96
37	A	1210	1090	11.69
38	A	1196	1077	21.84
39	A	1025	923	0.00
40	A	888	800	1.54
41	A	570	514	15.41
42	A	413	372	164.25
43	A	356	321	13.74
44	A	246	221	0.02
45	A	124	111	0.40

Unscaled Zero Point Vibrational Energy (zpe) 36038.6 cm^-1
Scaled (by 0.9004) Zero Point Vibrational Energy (zpe) 32449.1 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at HF/SDD

A	B	C
0.24733	0.06631	0.05833

See section I.F.4 to change rotational constant units

Geometric Data calculated at HF/SDD

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.159	0.000
O2	-1.362	-0.273	0.000
H3	-1.415	-1.234	0.000
C4	0.038	0.401	2.470
C5	0.038	0.401	-2.470
C6	0.657	-0.269	1.244
C7	0.657	-0.269	-1.244
H8	-1.006	0.138	2.573
H9	-1.006	0.138	-2.573
H10	0.622	-1.359	-1.346
H11	0.622	-1.359	1.346
H12	1.699	0.013	-1.159
H13	1.699	0.013	1.159
H14	0.105	1.477	2.376
H15	0.105	1.477	-2.376
H16	0.563	0.095	3.369
H17	0.563	0.095	-3.369

Atom - Atom Distances (Å)

	N1	O2	H3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
N1		1.4289	1.9857	2.4821	2.4821	1.4704	1.4704	2.7630	2.7630	2.1220	2.1220	2.0617	2.0617	2.7196	2.7196	3.4168	3.4168
O2	1.4289		0.9628	2.9182	2.9182	2.3714	2.3714	2.6303	2.6303	2.6322	2.6322	3.2854	3.2854	3.2960	3.2960	3.8982	3.8982
H3	1.9857	0.9628		3.2994	3.2994	2.6019	2.6019	2.9451	2.9451	2.4448	2.4448	3.5487	3.5487	3.9128	3.9128	4.1272	4.1272
C4	2.4821	2.9182	3.2994		4.9399	1.5281	3.8241	1.0814	5.1570	4.2427	2.1678	4.0098	2.1504	1.0826	4.9649	1.0854	5.8709
C5	2.4821	2.9182	3.2994	4.9399		3.8241	1.5281	5.1570	1.0814	2.1678	4.2427	2.1504	4.0098	4.9649	1.0826	5.8709	1.0854
C6	1.4704	2.3714	2.6019	1.5281	3.8241		2.4876	2.1674	4.1834	2.8101	1.0949	2.6344	1.0826	2.1534	4.0571	2.1587	4.6285
C7	1.4704	2.3714	2.6019	3.8241	1.5281	2.4876		4.1834	2.1674	1.0949	2.8101	1.0826	2.6344	4.0571	2.1534	4.6285	2.1587
H8	2.7630	2.6303	2.9451	1.0814	5.1570	2.1674	4.1834		5.1469	4.5004	2.5290	4.6110	3.0541	1.7509	5.2467	1.7598	6.1466
H9	2.7630	2.6303	2.9451	5.1570	1.0814	4.1834	2.1674	5.1469		2.5290	4.5004	3.0541	4.6110	5.2467	1.7509	6.1466	1.7598
H10	2.1220	2.6322	2.4448	4.2427	2.1678	2.8101	1.0949	4.5004	2.5290		2.6925	1.7538	3.0527	4.7083	3.0612	4.9351	2.4922
H11	2.1220	2.6322	2.4448	2.1678	4.2427	1.0949	2.8101	2.5290	4.5004	2.6925		3.0527	1.7538	3.0612	4.7083	2.4922	4.9351
H12	2.0617	3.2854	3.5487	4.0098	2.1504	2.6344	1.0826	4.6110	3.0541	1.7538	3.0527		2.3188	4.1454	2.4827	4.6696	2.4859
H13	2.0617	3.2854	3.5487	2.1504	4.0098	1.0826	2.6344	3.0541	4.6110	3.0527	1.7538	2.3188		2.4827	4.1454	2.4859	4.6696
H14	2.7196	3.2960	3.9128	1.0826	4.9649	2.1534	4.0571	1.7509	5.2467	4.7083	3.0612	4.1454	2.4827		4.7528	1.7623	5.9274
H15	2.7196	3.2960	3.9128	4.9649	1.0826	4.0571	2.1534	5.2467	1.7509	3.0612	4.7083	2.4827	4.1454	4.7528		5.9274	1.7623
H16	3.4168	3.8982	4.1272	1.0854	5.8709	2.1587	4.6285	1.7598	6.1466	4.9351	2.4922	4.6696	2.4859	1.7623	5.9274		6.7389
H17	3.4168	3.8982	4.1272	5.8709	1.0854	4.6285	2.1587	6.1466	1.7598	2.4922	4.9351	2.4859	4.6696	5.9274	1.7623	6.7389

picture of Diethylhydroxylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	H3	110.731	N1	C6	C4	111.730
N1	C6	H11	110.782	N1	C6	H13	106.737
N1	C7	C5	111.730	N1	C7	H10	110.782
N1	C7	H12	106.737	O2	N1	C6	109.744
O2	N1	C7	109.744	C4	C6	H11	110.386
C4	C6	H13	109.737	C5	C7	H10	110.386
C5	C7	H12	109.737	C6	N1	C7	115.539
C6	C4	H8	111.163	C6	C4	H14	109.976
C6	C4	H16	110.230	C7	C5	H9	111.163
C7	C5	H15	109.976	C7	C5	H17	110.230
H8	C4	H14	108.023	H8	C4	H16	108.622
H9	C5	H15	108.023	H9	C5	H17	108.622
H10	C7	H12	107.302	H11	C6	H13	107.302
H14	C4	H16	108.760	H15	C5	H17	108.760

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/SDD Charges (e)

Number	Element	Mulliken
1	N	-0.092
2	O	-0.550
3	H	0.356
4	C	-0.552
5	C	-0.552
6	C	-0.176
7	C	-0.176
8	H	0.200
9	H	0.200
10	H	0.138
11	H	0.138
12	H	0.179
13	H	0.179
14	H	0.194
15	H	0.194
16	H	0.161
17	H	0.161

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	2.077	-2.461	0.000	3.220
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.957	2.708	0.000
y	2.708	-37.853	0.000
z	0.000	0.000	-37.671

Traceless
	x	y	z
x	-3.195	2.708	0.000
y	2.708	1.461	0.000
z	0.000	0.000	1.734

Polar
3z²-r²	3.468
x²-y²	-3.104
xy	2.708
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	7.496	0.262	0.000
y	0.262	6.899	0.000
z	0.000	0.000	8.297

<r²> (average value of r²) Å²

<r²>	214.053
(<r²>)^1/2	14.631

All results from a given calculation for C₄H₁₁NO (Diethylhydroxylamine)

using model chemistry: HF/SDD

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C4H11NO (Diethylhydroxylamine)

using model chemistry: HF/SDD

States and conformations

All results from a given calculation for C₄H₁₁NO (Diethylhydroxylamine)